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TNN.01 - Tutorial NN - Materials by Design - New Materials Discovery by Inverting Conventional Approaches
Part 1: Overview of the Area and Methodology and High-Throughput Materials Science for New Functional Materials

The past decade’s incredible advances in theoretical computational physics, as well as high-throughput materials synthesis and characterization, are enabling a fundamentally new approach to new materials discovery and development. This is a theory-driven approach to the computational materials design of new materials and materials properties which directly guides the experimental materials development, rather than retrospectively explaining the observed properties. The past decade’s incredible advances in theoretical computational physics, as well as high-throughput materials synthesis and characterization, are enabling a fundamentally new approach to new materials discovery and development. This is a theory-driven approach to the computational materials design of new materials and materials properties which directly guides the experimental materials development, rather than retrospectively explaining the observed properties. The tutorial specifically focused on showing how this integration works and delineating the potential of this approach; how it is currently evolving; and how, in the future, it will become foundational to materials science in general. The instructors first discussed the overall scope of this approach and then, through current examples, how it is used to identify materials with specific functionality as well as new, never-before synthesized materials with potentially interesting properties. Specific examples, taken largely from the EFRC Center for Inverse Design (CID), were be used to cover the broader emerging scope of computational materials design.